7W07

Itaconate inducible LysR-Type Transcriptional regulator (ITCR) in complex with itaconate, Space group C121.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2021-03-10
Detector	AGILENT ATLAS CCD
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	86.772, 52.579, 49.183
Unit cell angles	90.00, 123.32, 90.00

Refinement procedure

Resolution	41.100 - 1.480
R-factor	0.1793
Rwork	0.178
R-free	0.19390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7w06
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX
Refinement software	PHENIX (1.18_3855)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.570	42.570	1.550
High resolution limit [Å]	1.480	4.660	1.480
Rmerge	0.050	0.024	0.690
Rmeas	0.052	0.024	0.735
Rpim	0.014	0.007	0.244
Total number of observations	338461	13154	18211
Number of reflections	27190	1018	2146
<I/σ(I)>	27	86.1	2.5
Completeness [%]	87.3	99.1	47.5
Redundancy	12.4	12.9	8.5
CC(1/2)	1.000	1.000	0.879

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		276	1.6M Ammonium sulfate, 0.1M MES monohydrate pH 6.5, 10% v/v 1,4-Dioxane